
 CHEMBL61532

 78 82  0  0  0  0  0  0  0  0999 V2000
    3.4994   -1.6939   -0.1012 C   0  0  0  0  0
    2.0561   -1.5522    0.3718 C   0  0  0  0  0
    1.1828   -2.6767   -0.1873 C   0  0  0  0  0
    1.6831   -4.0244    0.1193 N   0  0  0  0  0
    3.0662   -4.1710   -0.3705 C   0  0  0  0  0
    4.0308   -3.1012    0.1532 C   0  0  0  0  0
    1.5878   -4.3932    1.5436 C   0  0  0  0  0
    0.1517   -4.4226    2.0876 C   0  0  0  0  0
    0.1360   -4.9739    3.5134 C   0  0  0  0  0
    0.7834   -4.0282    4.3669 O   0  0  0  0  0
    0.8407   -4.3823    5.7102 C   0  0  0  0  0
    1.0818   -3.3135    6.5844 C   0  0  0  0  0
    1.1800   -3.5178    7.9619 C   0  0  0  0  0
    1.0617   -4.7968    8.5122 C   0  0  0  0  0
    0.8394   -5.8613    7.6276 C   0  0  0  0  0
    0.7230   -5.6828    6.2494 C   0  0  0  0  0
    0.4921   -6.8915    5.6368 N   0  0  0  0  0
    0.4652   -7.8043    6.5881 C   0  0  0  0  0
    0.6721   -7.2167    7.8177 N   0  0  0  0  0
    0.6600   -7.8798    9.1114 C   0  0  0  0  0
   -0.6895   -7.7120    9.8115 C   0  0  0  0  0
   -0.7299   -8.4664   11.1416 C   0  0  0  0  0
   -2.0083   -8.2122   11.9722 C   0  0  0  0  0
   -3.3088   -8.6325   11.2553 C   0  0  0  0  0
   -3.6858  -10.0661   11.6043 C   0  0  0  0  0
   -3.8745  -10.2404   13.1154 C   0  0  0  0  0
   -3.1598   -9.2438   13.9184 N   0  0  0  0  0
   -1.8613   -8.9259   13.3375 C   0  0  0  0  0
    0.1665   -9.2486    6.3534 C   0  0  0  0  0
    1.3906   -9.9747    6.4660 O   0  0  0  0  0
    1.3546  -11.2939    6.0926 C   0  0  0  0  0
    0.3225  -11.9233    5.3930 C   0  0  0  0  0
    0.4115  -13.2847    5.0737 C   0  0  0  0  0
    1.5311  -14.0164    5.4550 C   0  0  0  0  0
    2.5724  -13.3981    6.1403 C   0  0  0  0  0
    2.4854  -12.0364    6.4513 C   0  0  0  0  0
    1.6267  -15.6911    5.0770 Cl  0  0  0  0  0
    3.5489   -1.4791   -1.1758 H   0  0  0  0  0
    4.1335   -0.9556    0.4019 H   0  0  0  0  0
    1.6586   -0.5838    0.0473 H   0  0  0  0  0
    2.0218   -1.5532    1.4676 H   0  0  0  0  0
    0.1487   -2.5517    0.1494 H   0  0  0  0  0
    1.1317   -2.5727   -1.2797 H   0  0  0  0  0
    3.4528   -5.1682   -0.1256 H   0  0  0  0  0
    3.0502   -4.1284   -1.4675 H   0  0  0  0  0
    4.2027   -3.2398    1.2272 H   0  0  0  0  0
    5.0057   -3.2169   -0.3343 H   0  0  0  0  0
    2.2009   -3.7381    2.1720 H   0  0  0  0  0
    1.9993   -5.4053    1.6560 H   0  0  0  0  0
   -0.4776   -5.0517    1.4478 H   0  0  0  0  0
   -0.2700   -3.4116    2.0985 H   0  0  0  0  0
    0.6618   -5.9336    3.5099 H   0  0  0  0  0
   -0.9025   -5.1115    3.8372 H   0  0  0  0  0
    1.1833   -2.3091    6.1816 H   0  0  0  0  0
    1.3519   -2.6654    8.6166 H   0  0  0  0  0
    1.1394   -4.9467    9.5837 H   0  0  0  0  0
    1.4721   -7.4498    9.7095 H   0  0  0  0  0
    0.8968   -8.9368    8.9611 H   0  0  0  0  0
   -1.4757   -8.0760    9.1420 H   0  0  0  0  0
   -0.8926   -6.6490    9.9880 H   0  0  0  0  0
    0.1384   -8.1643   11.7424 H   0  0  0  0  0
   -0.6202   -9.5406   10.9480 H   0  0  0  0  0
   -2.0779   -7.1310   12.1536 H   0  0  0  0  0
   -3.2501   -8.5118   10.1715 H   0  0  0  0  0
   -4.1206   -7.9686   11.5838 H   0  0  0  0  0
   -4.6069  -10.3487   11.0820 H   0  0  0  0  0
   -2.8973  -10.7411   11.2488 H   0  0  0  0  0
   -4.9400  -10.1722   13.3607 H   0  0  0  0  0
   -3.5515  -11.2497   13.3979 H   0  0  0  0  0
   -3.0482   -9.5933   14.8695 H   0  0  0  0  0
   -1.3173   -8.2634   14.0215 H   0  0  0  0  0
   -1.2615   -9.8406   13.2530 H   0  0  0  0  0
   -0.2496   -9.3290    5.3428 H   0  0  0  0  0
   -0.5624   -9.6220    7.0824 H   0  0  0  0  0
   -0.5635  -11.3920    5.0611 H   0  0  0  0  0
   -0.3965  -13.7604    4.5239 H   0  0  0  0  0
    3.4529  -13.9623    6.4333 H   0  0  0  0  0
    3.3038  -11.5536    6.9787 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 13 14  2  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 26 69  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 28 71  1  0  0  0
 28 72  1  0  0  0
 29 30  1  0  0  0
 29 73  1  0  0  0
 29 74  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 75  1  0  0  0
 33 34  2  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 77  1  0  0  0
 36 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL61532

>  <PubChem CID>
10414488

>  <Formula>
C30H41ClN4O2

>  <Molecular Weight>
525.134000

>  <IUPAC Name>
2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)-1-(3-piperidin-3-ylpropyl)benzimidazole

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(CC1)CCCOC2=CC=CC3=C2N=C(N3CCCC4CCCNC4)COC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CCN(CC1)CCCOC2=CC=CC3=C2N=C(N3CCCC4CCCNC4)COC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C30H41ClN4O2/c31-25-12-14-26(15-13-25)37-23-29-33-30-27(35(29)20-6-9-24-8-5-16-32-22-24)10-4-11-28(30)36-21-7-19-34-17-2-1-3-18-34/h4,10-15,24,32H,1-3,5-9,16-23H2

>  <InChI Key>
SHFZELZOQAXTFF-UHFFFAOYSA-N

